Journal of the Chinese Chemical Society

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Recently Published Articles

  1. One-Pot Synthesis of 2,4,5-Triphenyl Imidazoles from 1,2-Diols as Key Reagents

    Narasashetty Jagadishbabu and Kalegowda Shivashankar

    Version of Record online: 22 MAR 2017 | DOI: 10.1002/jccs.201600746

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    The synthesis of 2,4,5-triphenyl imidazoles has attracted chemist due to their biological activities. In view of this, a simple and efficient multicomponent method has been developed for the synthesis of 2,4,5-triphenyl imidazoles using lead tetraacetate by the condensation of 1,2-diols, benzil and ammonium acetate. These method provide alternative procedure to the synthesis of a series of 2,4,5-triphenyl imidazoles in good yields.

  2. Density Functional Theory Investigations on Vibrational Spectra, Molecular Structure, and Properties of the L-Serine, L-Cysteine, and L-Aspartic Acid Molecules

    Abbassia Lazreg, Ilham Naoual Taleb-Mokhtari, Noureddine Yousfi and Majda Sekkal-Rahal

    Version of Record online: 7 MAR 2017 | DOI: 10.1002/jccs.201600810

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    A thorough conformational space investigation is carried out on three neutral amino acids. A complete spectral interpretation is obtained on the basis of information provided by quantum chemical calculations (Hartree–Fock and density functional theory). The calculated vibrational spectra show good agreement with those found in the literature. An extensive analysis of the natural bond orbital, highest occupied molecular orbital, and lowest unoccupied molecular orbital is performed. Other related molecular properties are also reported.

  3. Analysis and Investigation of Electronic Transport Coulomb Blockade in Al68 Based on DFT

    Xiao-Yu Zhai, Liang-Liang Pan, Si-Qi Li, Yu-Feng Ding, He-Jia Yang, Qing-Yun Xiong, Zi-Wen Yin, Cheng-Hong Duan, Jin-Ping Xiong, Xin-Hua Jiang and Qing-Yun Meng

    Version of Record online: 28 FEB 2017 | DOI: 10.1002/jccs.201600106

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    There is a maximum for the number of Coulomb island-containing electrons, which means the inevitability of Coulomb blockade. Significantly, Al nanofilm shows novel fluorescent and electrical nonlinear behaviors due to Fermi level dispersion, which is caused by the nanosize effect of the Coulomb islands.

  4. Configurational Simulations and Theoretical Calculations of Molecularly Imprinted Polymers of Histamine and 2-(Trifluoromethyl)acrylic Acid Based on Computational Chemistry

    Shuai-shuai Wang, Bo-wen Yang and Qiu-jin Zhu

    Version of Record online: 23 FEB 2017 | DOI: 10.1002/jccs.201600282

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    Density functional theory was used to elucidate the interaction between histamine (HA) and 2-(trifluoromethyl)acrylic acid (TFMAA) under the different HA–TFMAA ratios from 1:1 to 1:5. The results showed that the HA–TFMAA complex at the ratio of 1:5 allowed minimum binding energy and the steadiest condition. The method can be used to guide the manufacturing of HA molecularly imprinted polymers.

  5. Silver–N-Heterocyclic Carbene Complexes: Synthesis, Characterization, and Antimicrobial Properties

    Nazan Kaloğlu, Murat Kaloğlu, İlknur Özdemir, Selami Günal and İsmail Özdemir

    Version of Record online: 23 FEB 2017 | DOI: 10.1002/jccs.201700024

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    Six new silver complexes containing symmetrical N-heterocyclic carbene ligands were synthesized and tested against Gram-negative bacteria (Escherichia coli and Pseudomonas aeruginosa), Gram-positive bacteria (Enterococcus faecalis and Staphylococcus aureus), and fungi (Candida albicans and Candida tropicalis). All silver–NHC complexes show good activity against the different microorganism.